benzhydrylsulfonylcarbamic acid;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

C63H111N5O10S2 — CID 175892778

IUPACbenzhydrylsulfonylcarbamic acid;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCC/N=C(/NS(C)(=O)=O)N(C)C.O=C(O)NS(=O)(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C49H98N4O6S.C14H13NO4S/c1-7-10-13-16-19-28-35-45-58-47(54)39-31-24-20-26-33-42-53(44-36-41-50-49(52(4)5)51-60(6,56)57)43-34-27-21-25-32-40-48(55)59-46(37-29-22-17-14-11-8-2)38-30-23-18-15-12-9-3;16-14(17)15-20(18,19)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h46H,7-45H2,1-6H3,(H,50,51);1-10,13,15H,(H,16,17)
InChIKeyNQTMXWHYEFACRJ-UHFFFAOYSA-N
MW1162.74 g/mol
LogP14.91
Rot. Bonds48

About benzhydrylsulfonylcarbamic acid;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

benzhydrylsulfonylcarbamic acid;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (PubChem CID 175892778) has the molecular formula C63H111N5O10S2 and a molecular weight of 1162.74 g/mol. Its IUPAC name is benzhydrylsulfonylcarbamic acid;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Namebenzhydrylsulfonylcarbamic acid;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
PubChem CID175892778
Molecular FormulaC63H111N5O10S2
Molecular Weight1162.74 g/mol
Exact Mass1161.78
IUPAC Namebenzhydrylsulfonylcarbamic acid;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCC/N=C(/NS(C)(=O)=O)N(C)C.O=C(O)NS(=O)(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C49H98N4O6S.C14H13NO4S/c1-7-10-13-16-19-28-35-45-58-47(54)39-31-24-20-26-33-42-53(44-36-41-50-49(52(4)5)51-60(6,56)57)43-34-27-21-25-32-40-48(55)59-46(37-29-22-17-14-11-8-2)38-30-23-18-15-12-9-3;16-14(17)15-20(18,19)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h46H,7-45H2,1-6H3,(H,50,51);1-10,13,15H,(H,16,17)
InChIKeyNQTMXWHYEFACRJ-UHFFFAOYSA-N
XLogP14.91
TPSA201.08 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds48
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001162.74
LogP ≤ 514.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

nonyl 8-[3-[[(aminosulfanylamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 146475490
heptadecan-9-yl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 139376743
ethane;nonyl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 177064195
7-acetyloxyheptan-2-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methylnonanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate;heptadecan-9-yl 8-[2-hydroxyethyl-[7-(nonyldisulfanyl)heptyl]amino]octanoate;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 158136027
heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155278281
nonyl 8-[3-[[amino-(cyanoamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 139376744
heptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[4-(dimethylamino)-4-oxobutyl]amino]octanoate
CID 167418884
nonyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-[3-[(2-phenylmethoxyacetyl)amino]propyl]amino]octanoate
CID 167389061
undecyl 6-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl-(2-phenylmethoxyethyl)amino]hexanoate
CID 168966476
hexyl 10-[(10-dodecan-6-yloxy-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate
CID 167389121
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126697428
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547

Frequently Asked Questions

What is the IUPAC name of benzhydrylsulfonylcarbamic acid;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The IUPAC name of benzhydrylsulfonylcarbamic acid;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (CID 175892778) is benzhydrylsulfonylcarbamic acid;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.
What is the SMILES notation for benzhydrylsulfonylcarbamic acid;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The canonical SMILES for benzhydrylsulfonylcarbamic acid;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCC/N=C(/NS(C)(=O)=O)N(C)C.O=C(O)NS(=O)(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylsulfonylcarbamic acid;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The InChIKey is NQTMXWHYEFACRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H98N4O6S.C14H13NO4S/c1-7-10-13-16-19-28-35-45-58-47(54)39-31-24-20-26-33-42-53(44-36-41-50-49(52(4)5)51-60(6,56)57)43-34-27-21-25-32-40-48(55)59-46(37-29-22-17-14-11-8-2)38-30-23-18-15-12-9-3;16-14(17)15-20(18,19)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h46H,7-45H2,1-6H3,(H,50,51);1-10,13,15H,(H,16,17).
What are the key properties of benzhydrylsulfonylcarbamic acid;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
benzhydrylsulfonylcarbamic acid;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate has a molecular weight of 1162.74 g/mol, XLogP of 14.91, 48 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylsulfonylcarbamic acid;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is sourced from PubChem (CID 175892778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).